Molecule card · MolClass #21347

2928

2928: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21347
InChIKey: BBXXWYDIKQFIFP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCOCC4
Standard InChI: InChI=1S/C25H31N3O5/c1-2-31-24(29)23(18-4-6-20(7-5-18)32-21-10-13-30-14-11-21)33-22-8-3-17-9-12-28(25(26)27)16-19(17)15-22/h3-8,15,21,23H,2,9-14,16H2,1H3,(H3,26,27)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCOCC4)cc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1374#19863

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.94; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2928